tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate

C32H38N4O2 — CID 25133611

IUPACtert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate
SMILESCC(C)CNc1nc(CCc2cccc3ccccc23)cc(N(Cc2ccccc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C32H38N4O2/c1-23(2)21-33-30-34-27(19-18-26-16-11-15-25-14-9-10-17-28(25)26)20-29(35-30)36(31(37)38-32(3,4)5)22-24-12-7-6-8-13-24/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,33,34,35)
InChIKeyDDNLIMGMXWVOMN-UHFFFAOYSA-N
MW510.68 g/mol
LogP7.42
Rot. Bonds9

About tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate

tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate (PubChem CID 25133611) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate
PubChem CID25133611
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC Nametert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate
SMILESCC(C)CNc1nc(CCc2cccc3ccccc23)cc(N(Cc2ccccc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C32H38N4O2/c1-23(2)21-33-30-34-27(19-18-26-16-11-15-25-14-9-10-17-28(25)26)20-29(35-30)36(31(37)38-32(3,4)5)22-24-12-7-6-8-13-24/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,33,34,35)
InChIKeyDDNLIMGMXWVOMN-UHFFFAOYSA-N
XLogP7.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate (CID 25133611) is tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate is CC(C)CNc1nc(CCc2cccc3ccccc23)cc(N(Cc2ccccc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate?
The InChIKey is DDNLIMGMXWVOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-23(2)21-33-30-34-27(19-18-26-16-11-15-25-14-9-10-17-28(25)26)20-29(35-30)36(31(37)38-32(3,4)5)22-24-12-7-6-8-13-24/h6-17,20,23H,18-19,21-22H2,1-5H3,(H,33,34,35).
What are the key properties of tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate?
tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate has a molecular weight of 510.68 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-(2-methylpropylamino)-6-(2-naphthalen-1-ylethyl)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 25133611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).